Automated machine learning (AutoML) streamlines the creation of ML models. While most methods select the "best" model based on predictive quality, it's crucial to acknowledge other aspects, such as interpretability and resource consumption. This holds particular importance in the context of deep neural networks (DNNs), as these models are often perceived as computationally intensive black boxes. In the challenging domain of time series forecasting, DNNs achieve stunning results, but specialized approaches for automatically selecting models are scarce. In this paper, we propose AutoXPCR - a novel method for automated and explainable multi-objective model selection. Our approach leverages meta-learning to estimate any model's performance along PCR criteria, which encompass (P)redictive error, (C)omplexity, and (R)esource demand. Explainability is addressed on multiple levels, as our interactive framework can prioritize less complex models and provide by-product explanations of recommendations. We demonstrate practical feasibility by deploying AutoXPCR on over 1000 configurations across 114 data sets from various domains. Our method clearly outperforms other model selection approaches - on average, it only requires 20% of computation costs for recommending models with 90% of the best-possible quality.
In today's data-driven landscape, time series forecasting is pivotal in decision-making across various sectors. Yet, the proliferation of more diverse time series data, coupled with the expanding landscape of available forecasting methods, poses significant challenges for forecasters. To meet the growing demand for efficient forecasting, we introduce auto-sktime, a novel framework for automated time series forecasting. The proposed framework uses the power of automated machine learning (AutoML) techniques to automate the creation of the entire forecasting pipeline. The framework employs Bayesian optimization, to automatically construct pipelines from statistical, machine learning (ML) and deep neural network (DNN) models. Furthermore, we propose three essential improvements to adapt AutoML to time series data. First, pipeline templates to account for the different supported forecasting models. Second, a novel warm-starting technique to start the optimization from prior optimization runs. Third, we adapt multi-fidelity optimizations to make them applicable to a search space containing statistical, ML and DNN models. Experimental results on 64 diverse real-world time series datasets demonstrate the effectiveness and efficiency of the framework, outperforming traditional methods while requiring minimal human involvement.
We develop an automated pipeline to streamline neural architecture codesign for fast, real-time Bragg peak analysis in high-energy diffraction microscopy. Traditional approaches, notably pseudo-Voigt fitting, demand significant computational resources, prompting interest in deep learning models for more efficient solutions. Our method employs neural architecture search and AutoML to enhance these models, including hardware costs, leading to the discovery of more hardware-efficient neural architectures. Our results match the performance, while achieving a 13$\times$ reduction in bit operations compared to the previous state-of-the-art. We show further speedup through model compression techniques such as quantization-aware-training and neural network pruning. Additionally, our hierarchical search space provides greater flexibility in optimization, which can easily extend to other tasks and domains.
While machine learning (ML) includes a valuable array of tools for analyzing biomedical data, significant time and expertise is required to assemble effective, rigorous, and unbiased pipelines. Automated ML (AutoML) tools seek to facilitate ML application by automating a subset of analysis pipeline elements. In this study we develop and validate a Simple, Transparent, End-to-end Automated Machine Learning Pipeline (STREAMLINE) and apply it to investigate the added utility of photography-based phenotypes for predicting obstructive sleep apnea (OSA); a common and underdiagnosed condition associated with a variety of health, economic, and safety consequences. STREAMLINE is designed to tackle biomedical binary classification tasks while adhering to best practices and accommodating complexity, scalability, reproducibility, customization, and model interpretation. Benchmarking analyses validated the efficacy of STREAMLINE across data simulations with increasingly complex patterns of association. Then we applied STREAMLINE to evaluate the utility of demographics (DEM), self-reported comorbidities (DX), symptoms (SYM), and photography-based craniofacial (CF) and intraoral (IO) anatomy measures in predicting any OSA or moderate/severe OSA using 3,111 participants from Sleep Apnea Global Interdisciplinary Consortium (SAGIC). OSA analyses identified a significant increase in ROC-AUC when adding CF to DEM+DX+SYM to predict moderate/severe OSA. A consistent but non-significant increase in PRC-AUC was observed with the addition of each subsequent feature set to predict any OSA, with CF and IO yielding minimal improvements. Application of STREAMLINE to OSA data suggests that CF features provide additional value in predicting moderate/severe OSA, but neither CF nor IO features meaningfully improved the prediction of any OSA beyond established demographics, comorbidity and symptom characteristics.
Open-World Recognition (OWR) is an emerging field that makes a machine learning model competent in rejecting the unknowns, managing them, and incrementally adding novel samples to the base knowledge. However, this broad objective is not practical for an agent that works on a specific task. Not all rejected samples will be used for learning continually in the future. Some novel images in the open environment may not belong to the domain of interest. Hence, identifying the unknown in the domain of interest is essential for a machine learning model to learn merely the important samples. In this study, we propose an evaluation protocol for estimating a model's capability in separating unknown in-domain (ID) and unknown out-of-domain (OOD). We evaluated using three approaches with an unknown domain and demonstrated the possibility of identifying the domain of interest using the pre-trained parameters through traditional transfer learning, Automated Machine Learning (AutoML), and Nearest Class Mean (NCM) classifier with First Integer Neighbor Clustering Hierarchy (FINCH). We experimented with five different domains: garbage, food, dogs, plants, and birds. The results show that all approaches can be used as an initial baseline yielding a good accuracy. In addition, a Balanced Accuracy (BACCU) score from a pre-trained model indicates a tendency to excel in one or more domains of interest. We observed that MobileNetV3 yielded the highest BACCU score for the garbage domain and surpassed complex models such as the transformer network. Meanwhile, our results also suggest that a strong representation in the pre-trained model is important for identifying unknown classes in the same domain. This study could open the bridge toward open-world recognition in domain-specific tasks where the relevancy of the unknown classes is vital.
AutoML platforms have numerous options for the algorithms to try for each step of the analysis, i.e., different possible algorithms for imputation, transformations, feature selection, and modelling. Finding the optimal combination of algorithms and hyper-parameter values is computationally expensive, as the number of combinations to explore leads to an exponential explosion of the space. In this paper, we present the Sequential Hyper-parameter Space Reduction (SHSR) algorithm that reduces the space for an AutoML tool with negligible drop in its predictive performance. SHSR is a meta-level learning algorithm that analyzes past runs of an AutoML tool on several datasets and learns which hyper-parameter values to filter out from consideration on a new dataset to analyze. SHSR is evaluated on 284 classification and 375 regression problems, showing an approximate 30% reduction in execution time with a performance drop of less than 0.1%.
The Zero-touch network and Service Management (ZSM) framework represents an emerging paradigm in the management of the fifth-generation (5G) and Beyond (5G+) networks, offering automated self-management and self-healing capabilities to address the escalating complexity and the growing data volume of modern networks. ZSM frameworks leverage advanced technologies such as Machine Learning (ML) to enable intelligent decision-making and reduce human intervention. This paper presents a comprehensive survey of Zero-Touch Networks (ZTNs) within the ZSM framework, covering network optimization, traffic monitoring, energy efficiency, and security aspects of next-generational networks. The paper explores the challenges associated with ZSM, particularly those related to ML, which necessitate the need to explore diverse network automation solutions. In this context, the study investigates the application of Automated ML (AutoML) in ZTNs, to reduce network management costs and enhance performance. AutoML automates the selection and tuning process of a ML model for a given task. Specifically, the focus is on AutoML's ability to predict application throughput and autonomously adapt to data drift. Experimental results demonstrate the superiority of the proposed AutoML pipeline over traditional ML in terms of prediction accuracy. Integrating AutoML and ZSM concepts significantly reduces network configuration and management efforts, allowing operators to allocate more time and resources to other important tasks. The paper also provides a high-level 5G system architecture incorporating AutoML and ZSM concepts. This research highlights the potential of ZTNs and AutoML to revolutionize the management of 5G+ networks, enabling automated decision-making and empowering network operators to achieve higher efficiency, improved performance, and enhanced user experience.
The discovery of neural architectures from simple building blocks is a long-standing goal of Neural Architecture Search (NAS). Hierarchical search spaces are a promising step towards this goal but lack a unifying search space design framework and typically only search over some limited aspect of architectures. In this work, we introduce a unifying search space design framework based on context-free grammars that can naturally and compactly generate expressive hierarchical search spaces that are 100s of orders of magnitude larger than common spaces from the literature. By enhancing and using their properties, we effectively enable search over the complete architecture and can foster regularity. Further, we propose an efficient hierarchical kernel design for a Bayesian Optimization search strategy to efficiently search over such huge spaces. We demonstrate the versatility of our search space design framework and show that our search strategy can be superior to existing NAS approaches. Code is available at https://github.com/automl/hierarchical_nas_construction.
In this study, we introduce JarviX, a sophisticated data analytics framework. JarviX is designed to employ Large Language Models (LLMs) to facilitate an automated guide and execute high-precision data analyzes on tabular datasets. This framework emphasizes the significance of varying column types, capitalizing on state-of-the-art LLMs to generate concise data insight summaries, propose relevant analysis inquiries, visualize data effectively, and provide comprehensive explanations for results drawn from an extensive data analysis pipeline. Moreover, JarviX incorporates an automated machine learning (AutoML) pipeline for predictive modeling. This integration forms a comprehensive and automated optimization cycle, which proves particularly advantageous for optimizing machine configuration. The efficacy and adaptability of JarviX are substantiated through a series of practical use case studies.
This paper proposes a knowledge-driven AutoML architecture for pipeline and deep feature synthesis. The main goal is to render the AutoML process explainable and to leverage domain knowledge in the synthesis of pipelines and features. The architecture explores several novel ideas: first, the construction of pipelines and deep features is approached in an unified way. Next, synthesis is driven by a shared knowledge system, interactively queried as to what pipeline operations to use or features to compute. Lastly, the synthesis processes takes decisions at runtime using partial solutions and results of their application on data. Two experiments are conducted to demonstrate the functionality of a na\"{\i}ve implementation of the proposed architecture and to discuss its advantages, trade-offs as well as future potential for AutoML.
Previous efforts on hyperparameter optimization (HPO) of machine learning (ML) models predominately focus on algorithmic advances, yet little is known about the topography of the underlying hyperparameter (HP) loss landscape, which plays a fundamental role in governing the search process of HPO. While several works have conducted fitness landscape analysis (FLA) on various ML systems, they are limited to properties of isolated landscape without interrogating the potential structural similarities among them. The exploration of such similarities can provide a novel perspective for understanding the mechanism behind modern HPO methods, but has been missing, possibly due to the expensive cost of large-scale landscape construction, and the lack of effective analysis methods. In this paper, we mapped 1,500 HP loss landscapes of 6 representative ML models on 63 datasets across different fidelity levels, with 11M+ configurations. By conducting exploratory analysis on these landscapes with fine-grained visualizations and dedicated FLA metrics, we observed a similar landscape topography across a wide range of models, datasets, and fidelities, and shed light on several central topics in HPO.
Algorithm selection, a critical process of automated machine learning, aims to identify the most suitable algorithm for solving a specific problem prior to execution. Mainstream algorithm selection techniques heavily rely on problem features, while the role of algorithm features remains largely unexplored. Due to the intrinsic complexity of algorithms, effective methods for universally extracting algorithm information are lacking. This paper takes a significant step towards bridging this gap by introducing Large Language Models (LLMs) into algorithm selection for the first time. By comprehending the code text, LLM not only captures the structural and semantic aspects of the algorithm, but also demonstrates contextual awareness and library function understanding. The high-dimensional algorithm representation extracted by LLM, after undergoing a feature selection module, is combined with the problem representation and passed to the similarity calculation module. The selected algorithm is determined by the matching degree between a given problem and different algorithms. Extensive experiments validate the performance superiority of the proposed model and the efficacy of each key module. Furthermore, we present a theoretical upper bound on model complexity, showcasing the influence of algorithm representation and feature selection modules. This provides valuable theoretical guidance for the practical implementation of our method.
This position paper outlines the potential of AutoML for incremental (continual) learning to encourage more research in this direction. Incremental learning involves incorporating new data from a stream of tasks and distributions to learn enhanced deep representations and adapt better to new tasks. However, a significant limitation of incremental learners is that most current techniques freeze the backbone architecture, hyperparameters, and the order & structure of the learning tasks throughout the learning and adaptation process. We strongly believe that AutoML offers promising solutions to address these limitations, enabling incremental learning to adapt to more diverse real-world tasks. Therefore, instead of directly proposing a new method, this paper takes a step back by posing the question: "What can AutoML do for incremental learning?" We outline three key areas of research that can contribute to making incremental learners more dynamic, highlighting concrete opportunities to apply AutoML methods in novel ways as well as entirely new challenges for AutoML research.
Web-scale ranking systems at Meta serving billions of users is complex. Improving ranking models is essential but engineering heavy. Automated Machine Learning (AutoML) can release engineers from labor intensive work of tuning ranking models; however, it is unknown if AutoML is efficient enough to meet tight production timeline in real-world and, at the same time, bring additional improvements to the strong baselines. Moreover, to achieve higher ranking performance, there is an ever-increasing demand to scale up ranking models to even larger capacity, which imposes more challenges on the efficiency. The large scale of models and tight production schedule requires AutoML to outperform human baselines by only using a small number of model evaluation trials (around 100). We presents a sampling-based AutoML method, focusing on neural architecture search and hyperparameter optimization, addressing these challenges in Meta-scale production when building large capacity models. Our approach efficiently handles large-scale data demands. It leverages a lightweight predictor-based searcher and reinforcement learning to explore vast search spaces, significantly reducing the number of model evaluations. Through experiments in large capacity modeling for CTR and CVR applications, we show that our method achieves outstanding Return on Investment (ROI) versus human tuned baselines, with up to 0.09% Normalized Entropy (NE) loss reduction or $25\%$ Query per Second (QPS) increase by only sampling one hundred models on average from a curated search space. The proposed AutoML method has already made real-world impact where a discovered Instagram CTR model with up to -0.36% NE gain (over existing production baseline) was selected for large-scale online A/B test and show statistically significant gain. These production results proved AutoML efficacy and accelerated its adoption in ranking systems at Meta.
Current optical vegetation indices (VIs) for monitoring forest ecosystems are well established and widely used in various applications, but can be limited by atmospheric effects such as clouds. In contrast, synthetic aperture radar (SAR) data can offer insightful and systematic forest monitoring with complete time series (TS) due to signal penetration through clouds and day and night image acquisitions. This study aims to address the limitations of optical satellite data by using SAR data as an alternative for estimating optical VIs for forests through machine learning (ML). While this approach is less direct and likely only feasible through the power of ML, it raises the scientific question of whether enough relevant information is contained in the SAR signal to accurately estimate VIs. This work covers the estimation of TS of four VIs (LAI, FAPAR, EVI and NDVI) using multitemporal Sentinel-1 SAR and ancillary data. The study focused on both healthy and disturbed temperate forest areas in Czechia for the year 2021, while ground truth labels generated from Sentinel-2 multispectral data. This was enabled by creating a paired multi-modal TS dataset in Google Earth Engine (GEE), including temporally and spatially aligned Sentinel-1, Sentinel-2, DEM, weather and land cover datasets. The inclusion of DEM-derived auxiliary features and additional meteorological information, further improved the results. In the comparison of ML models, the traditional ML algorithms, RFR and XGBoost slightly outperformed the AutoML approach, auto-sklearn, for all VIs, achieving high accuracies ($R^2$ between 70-86%) and low errors (0.055-0.29 of MAE). In general, up to 240 measurements per year and a spatial resolution of 20 m can be achieved using estimated SAR-based VIs with high accuracy. A great advantage of the SAR-based VI is the ability to detect abrupt forest changes with sub-weekly temporal accuracy.
Negative sampling methods are vital in implicit recommendation models as they allow us to obtain negative instances from massive unlabeled data. Most existing approaches focus on sampling hard negative samples in various ways. These studies are orthogonal to the recommendation model and implicit datasets. However, such an idea contradicts the common belief in AutoML that the model and dataset should be matched. Empirical experiments suggest that the best-performing negative sampler depends on the implicit dataset and the specific recommendation model. Hence, we propose a hypothesis that the negative sampler should align with the capacity of the recommendation models as well as the statistics of the datasets to achieve optimal performance. A mismatch between these three would result in sub-optimal outcomes. An intuitive idea to address the mismatch problem is to exhaustively select the best-performing negative sampler given the model and dataset. However, such an approach is computationally expensive and time-consuming, leaving the problem unsolved. In this work, we propose the AutoSample framework that adaptively selects the best-performing negative sampler among candidates. Specifically, we propose a loss-to-instance approximation to transform the negative sampler search task into the learning task over a weighted sum, enabling end-to-end training of the model. We also designed an adaptive search algorithm to extensively and efficiently explore the search space. A specific initialization approach is also obtained to better utilize the obtained model parameters during the search stage, which is similar to curriculum learning and leads to better performance and less computation resource consumption. We evaluate the proposed framework on four benchmarks over three models. Extensive experiments demonstrate the effectiveness and efficiency of our proposed framework.
A forecasting ensemble consisting of a diverse range of estimators for both local and global univariate forecasting, in particular MQ-CNN,DeepAR, Prophet, NPTS, ARIMA and ETS, can be used to make forecasts for a variety of problems. This paper delves into the aspect of adding different hyperparameter optimization strategies to the deep learning models in such a setup (DeepAR and MQ-CNN), exploring the trade-off between added training cost and the increase in accuracy for different configurations. It shows that in such a setup, adding hyperparameter optimization can lead to performance improvements, with the final setup having a 9.9 % percent accuracy improvement with respect to the avg-wQL over the baseline ensemble without HPO, accompanied by a 65.8 % increase in end-to-end ensemble latency. This improvement is based on an empirical analysis of combining the ensemble pipeline with different tuning strategies, namely Bayesian Optimisation and Hyperband and different configurations of those strategies. In the final configuration, the proposed combination of ensemble learning and HPO outperforms the state of the art commercial AutoML forecasting solution, Amazon Forecast, with a 3.5 % lower error and 16.0 % lower end-to-end ensemble latency.
We introduce TabRepo, a new dataset of tabular model evaluations and predictions. TabRepo contains the predictions and metrics of 1310 models evaluated on 200 classification and regression datasets. We illustrate the benefit of our dataset in multiple ways. First, we show that it allows to perform analysis such as comparing Hyperparameter Optimization against current AutoML systems while also considering ensembling at marginal cost by using precomputed model predictions. Second, we show that our dataset can be readily leveraged to perform transfer-learning. In particular, we show that applying standard transfer-learning techniques allows to outperform current state-of-the-art tabular systems in accuracy, runtime and latency.
Many real-world experimental design problems (a) evaluate multiple experimental conditions in parallel and (b) replicate each condition multiple times due to large and heteroscedastic observation noise. Given a fixed total budget, this naturally induces a trade-off between evaluating more unique conditions while replicating each of them fewer times vs. evaluating fewer unique conditions and replicating each more times. Moreover, in these problems, practitioners may be risk-averse and hence prefer an input with both good average performance and small variability. To tackle both challenges, we propose the Batch Thompson Sampling for Replicable Experimental Design (BTS-RED) framework, which encompasses three algorithms. Our BTS-RED-Known and BTS-RED-Unknown algorithms, for, respectively, known and unknown noise variance, choose the number of replications adaptively rather than deterministically such that an input with a larger noise variance is replicated more times. As a result, despite the noise heteroscedasticity, both algorithms enjoy a theoretical guarantee and are asymptotically no-regret. Our Mean-Var-BTS-RED algorithm aims at risk-averse optimization and is also asymptotically no-regret. We also show the effectiveness of our algorithms in two practical real-world applications: precision agriculture and AutoML.
Time-series learning is the bread and butter of data-driven *clinical decision support*, and the recent explosion in ML research has demonstrated great potential in various healthcare settings. At the same time, medical time-series problems in the wild are challenging due to their highly *composite* nature: They entail design choices and interactions among components that preprocess data, impute missing values, select features, issue predictions, estimate uncertainty, and interpret models. Despite exponential growth in electronic patient data, there is a remarkable gap between the potential and realized utilization of ML for clinical research and decision support. In particular, orchestrating a real-world project lifecycle poses challenges in engineering (i.e. hard to build), evaluation (i.e. hard to assess), and efficiency (i.e. hard to optimize). Designed to address these issues simultaneously, Clairvoyance proposes a unified, end-to-end, autoML-friendly pipeline that serves as a (i) software toolkit, (ii) empirical standard, and (iii) interface for optimization. Our ultimate goal lies in facilitating transparent and reproducible experimentation with complex inference workflows, providing integrated pathways for (1) personalized prediction, (2) treatment-effect estimation, and (3) information acquisition. Through illustrative examples on real-world data in outpatient, general wards, and intensive-care settings, we illustrate the applicability of the pipeline paradigm on core tasks in the healthcare journey. To the best of our knowledge, Clairvoyance is the first to demonstrate viability of a comprehensive and automatable pipeline for clinical time-series ML.